#------------------------------------------------------------------------------
#$Date: 2016-04-28 11:00:54 +0300 (Thu, 28 Apr 2016) $
#$Revision: 182379 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/50/7225027.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7225027
loop_
_publ_author_name
'Xue, Zhaoli'
'Wang, Yemei'
'Mack, John'
'Mkhize, Scebi'
'Nyokong, Tebello'
'Fang, Yuanyuan'
'Ou, Zhongping'
'Kadish, Karl M.'
_publ_section_title
;
 Synthesis, characterization and electrochemistry of rhodium(iii)
 complexes of meso-substituted [14]tribenzotriphyrin(2.1.1)
;
_journal_issue                   48
_journal_name_full               'RSC Adv.'
_journal_page_first              41919
_journal_paper_doi               10.1039/C6RA03028A
_journal_volume                  6
_journal_year                    2016
_chemical_formula_moiety         'C108 H72 Cl4 N8 O Rh2,6(C2 H3 N), H2 O'
_chemical_formula_sum            'C120 H92 Cl4 N14 O2 Rh2'
_chemical_formula_weight         2109.70
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-04-05 deposited with the CCDC.
2016-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                92.88(3)
_cell_angle_beta                 101.13(3)
_cell_angle_gamma                109.11(3)
_cell_formula_units_Z            1
_cell_length_a                   12.499(3)
_cell_length_b                   14.522(3)
_cell_length_c                   14.653(3)
_cell_measurement_reflns_used    8510
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.8328
_cell_measurement_theta_min      2.5073
_cell_volume                     2447.3(11)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_av_unetI/netI     0.1589
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17564
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.006
_exptl_absorpt_coefficient_mu    0.509
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1084.0
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         8487
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.1290
_refine_ls_R_factor_gt           0.0870
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0409P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1598
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5945
_reflns_number_total             8610
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ra03028a2.cif
_cod_data_source_block           Rh-TriP
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_database_code               7225027
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.941
_shelx_estimated_absorpt_t_max   0.951
_solvent_exptl_crystal_recrystallization_method dichloromethane
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C53 C 0.2910(6) 0.4152(5) 0.4765(6) 0.0324(18) Uani 1 1 d . . .
C54 C 0.3280(6) 0.4142(6) 0.5789(4) 0.046(2) Uani 1 1 d . . .
H54A H 0.2618 0.3799 0.6031 0.069 Uiso 1 1 d R U .
H54B H 0.3623 0.4804 0.6094 0.069 Uiso 1 1 d R U .
H54C H 0.3840 0.3816 0.5903 0.069 Uiso 1 1 d DR U .
C56 C 0.3984(8) 0.1106(8) 0.3426(7) 0.080(3) Uani 1 1 d . . .
H56A H 0.3951 0.1713 0.3212 0.121 Uiso 1 1 d R U .
H56B H 0.4408 0.1230 0.4066 0.121 Uiso 1 1 d R U .
H56C H 0.3210 0.0660 0.3382 0.121 Uiso 1 1 d R U .
C55 C 0.4587(9) 0.0660(8) 0.2825(8) 0.074(3) Uani 1 1 d . . .
C59 C 0.3061(10) 0.1865(7) 0.6989(6) 0.064(3) Uani 1 1 d . . .
C60 C 0.4218(8) 0.1818(8) 0.7161(10) 0.127(5) Uani 1 1 d . . .
H60A H 0.4284 0.1370 0.7610 0.190 Uiso 1 1 d R U .
H60B H 0.4773 0.2459 0.7400 0.190 Uiso 1 1 d R U .
H60C H 0.4366 0.1595 0.6586 0.190 Uiso 1 1 d R U .
C8 C 0.2946(5) 0.3612(5) 0.0753(4) 0.0270(16) Uani 1 1 d . . .
C7 C 0.3313(5) 0.4097(5) -0.0056(4) 0.0221(15) Uani 1 1 d . . .
C6 C 0.3793(5) 0.3830(5) -0.0765(4) 0.0275(17) Uani 1 1 d . . .
H6 H 0.3911 0.3231 -0.0809 0.033 Uiso 1 1 calc R U .
C5 C 0.4086(6) 0.4490(5) -0.1401(4) 0.0285(17) Uani 1 1 d . . .
H5 H 0.4443 0.4345 -0.1863 0.034 Uiso 1 1 calc R U .
C4 C 0.3858(6) 0.5368(5) -0.1367(4) 0.0314(17) Uani 1 1 d . . .
H4 H 0.4059 0.5791 -0.1811 0.038 Uiso 1 1 calc R U .
C3 C 0.3343(5) 0.5623(5) -0.0691(4) 0.0300(17) Uani 1 1 d . . .
H3 H 0.3177 0.6202 -0.0683 0.036 Uiso 1 1 calc R U .
C2 C 0.3075(5) 0.4980(5) -0.0015(4) 0.0236(15) Uani 1 1 d . . .
C1 C 0.2619(5) 0.5051(5) 0.0818(4) 0.0236(16) Uani 1 1 d . . .
C28 C 0.2009(5) 0.5639(4) 0.1090(4) 0.0202(15) Uani 1 1 d . . .
C27 C 0.1300(6) 0.5366(5) 0.1737(4) 0.0227(15) Uani 1 1 d . . .
C26 C 0.0412(6) 0.5767(5) 0.1943(4) 0.0274(16) Uani 1 1 d . . .
C25 C 0.0089(6) 0.6545(5) 0.1619(4) 0.0301(17) Uani 1 1 d . . .
H25 H 0.0430 0.6899 0.1176 0.036 Uiso 1 1 calc R U .
C24 C -0.0745(6) 0.6777(5) 0.1971(5) 0.0366(19) Uani 1 1 d . . .
H24 H -0.0973 0.7293 0.1764 0.044 Uiso 1 1 calc R U .
C23 C -0.1251(6) 0.6246(5) 0.2637(5) 0.0376(19) Uani 1 1 d . . .
H23 H -0.1773 0.6444 0.2899 0.045 Uiso 1 1 calc R U .
C22 C -0.0996(5) 0.5424(5) 0.2919(4) 0.0280(16) Uani 1 1 d . . .
H22 H -0.1371 0.5052 0.3337 0.034 Uiso 1 1 calc R U .
C21 C -0.0148(5) 0.5177(5) 0.2549(4) 0.0275(16) Uani 1 1 d . . .
C20 C 0.0338(5) 0.4383(5) 0.2686(4) 0.0223(15) Uani 1 1 d . . .
C19 C -0.0074(5) 0.3531(5) 0.3118(4) 0.0265(16) Uani 1 1 d . . .
C18 C 0.0168(5) 0.2616(5) 0.3117(4) 0.0246(16) Uani 1 1 d . . .
C17 C 0.0855(6) 0.2270(5) 0.2613(4) 0.0257(16) Uani 1 1 d . . .
C16 C 0.0762(5) 0.1241(5) 0.2392(4) 0.0248(16) Uani 1 1 d . . .
C15 C 0.0174(6) 0.0357(5) 0.2688(5) 0.0335(18) Uani 1 1 d . . .
H15 H -0.0296 0.0343 0.3111 0.040 Uiso 1 1 calc R U .
C14 C 0.0294(6) -0.0503(5) 0.2347(5) 0.0358(18) Uani 1 1 d . . .
H14 H -0.0091 -0.1092 0.2553 0.043 Uiso 1 1 calc R U .
C13 C 0.0988(6) -0.0501(6) 0.1694(5) 0.040(2) Uani 1 1 d . . .
H13 H 0.1060 -0.1085 0.1473 0.048 Uiso 1 1 calc R U .
C12 C 0.1562(6) 0.0369(5) 0.1384(4) 0.0314(17) Uani 1 1 d . . .
H12 H 0.2003 0.0370 0.0940 0.038 Uiso 1 1 calc R U .
C11 C 0.1479(6) 0.1241(5) 0.1736(4) 0.0271(16) Uani 1 1 d . . .
C10 C 0.2016(6) 0.2260(5) 0.1589(4) 0.0256(16) Uani 1 1 d . . .
C9 C 0.2693(5) 0.2645(5) 0.0945(4) 0.0243(16) Uani 1 1 d . . .
C47 C 0.2039(6) 0.6538(5) 0.0618(4) 0.0253(16) Uani 1 1 d . . .
C48 C 0.1237(6) 0.6483(5) -0.0222(4) 0.0331(18) Uani 1 1 d . . .
H48 H 0.0717 0.5876 -0.0517 0.040 Uiso 1 1 calc R U .
C49 C 0.1223(7) 0.7312(6) -0.0598(5) 0.0369(19) Uani 1 1 d . . .
H49 H 0.0674 0.7263 -0.1143 0.044 Uiso 1 1 calc R U .
C50 C 0.1992(6) 0.8221(5) -0.0203(5) 0.0361(18) Uani 1 1 d . . .
H50 H 0.1971 0.8777 -0.0483 0.043 Uiso 1 1 calc R U .
C51 C 0.2797(7) 0.8299(6) 0.0612(5) 0.041(2) Uani 1 1 d . . .
H51 H 0.3324 0.8910 0.0891 0.050 Uiso 1 1 calc R U .
C52 C 0.2809(6) 0.7450(5) 0.1015(5) 0.0325(18) Uani 1 1 d . . .
H52 H 0.3351 0.7502 0.1566 0.039 Uiso 1 1 calc R U .
C41 C -0.1032(5) 0.3519(5) 0.3600(4) 0.0261(16) Uani 1 1 d . . .
C46 C -0.0810(6) 0.3803(5) 0.4554(5) 0.0355(18) Uani 1 1 d . . .
H46 H -0.0056 0.3985 0.4911 0.043 Uiso 1 1 calc R U .
C45 C -0.1711(7) 0.3818(6) 0.4984(5) 0.040(2) Uani 1 1 d . . .
H45 H -0.1551 0.4036 0.5620 0.048 Uiso 1 1 calc R U .
C44 C -0.2838(7) 0.3511(6) 0.4466(5) 0.044(2) Uani 1 1 d . . .
H44 H -0.3439 0.3507 0.4755 0.053 Uiso 1 1 calc R U .
C43 C -0.3071(6) 0.3211(5) 0.3523(5) 0.0368(19) Uani 1 1 d . . .
H43 H -0.3833 0.3001 0.3176 0.044 Uiso 1 1 calc R U .
C42 C -0.2180(6) 0.3217(5) 0.3085(5) 0.0336(18) Uani 1 1 d . . .
H42 H -0.2346 0.3020 0.2444 0.040 Uiso 1 1 calc R U .
C35 C -0.0433(6) 0.1889(5) 0.3705(4) 0.0239(15) Uani 1 1 d . . .
C40 C -0.1602(6) 0.1325(5) 0.3430(5) 0.0382(19) Uani 1 1 d . . .
H40 H -0.2039 0.1387 0.2861 0.046 Uiso 1 1 calc R U .
C39 C -0.2121(7) 0.0662(6) 0.4012(6) 0.049(2) Uani 1 1 d . . .
H39 H -0.2906 0.0286 0.3832 0.059 Uiso 1 1 calc R U .
C38 C -0.1462(8) 0.0563(6) 0.4862(6) 0.056(2) Uani 1 1 d . . .
H38 H -0.1806 0.0121 0.5248 0.067 Uiso 1 1 calc R U .
C37 C -0.0297(8) 0.1127(6) 0.5129(6) 0.052(2) Uani 1 1 d . . .
H37 H 0.0149 0.1061 0.5692 0.063 Uiso 1 1 calc R U .
C36 C 0.0203(7) 0.1788(5) 0.4557(5) 0.0377(19) Uani 1 1 d . . .
H36 H 0.0984 0.2175 0.4747 0.045 Uiso 1 1 calc R U .
C29 C 0.3084(6) 0.1966(5) 0.0390(4) 0.0270(16) Uani 1 1 d . . .
C30 C 0.2389(6) 0.1433(5) -0.0448(5) 0.0353(18) Uani 1 1 d . . .
H30 H 0.1666 0.1488 -0.0674 0.042 Uiso 1 1 calc R U .
C31 C 0.2773(7) 0.0814(6) -0.0952(5) 0.043(2) Uani 1 1 d . . .
H31 H 0.2301 0.0446 -0.1510 0.052 Uiso 1 1 calc R U .
C32 C 0.3858(8) 0.0748(6) -0.0622(6) 0.051(2) Uani 1 1 d . . .
H32 H 0.4116 0.0341 -0.0964 0.062 Uiso 1 1 calc R U .
C33 C 0.4559(7) 0.1285(6) 0.0212(6) 0.050(2) Uani 1 1 d . . .
H33 H 0.5288 0.1241 0.0432 0.060 Uiso 1 1 calc R U .
C34 C 0.4165(6) 0.1889(5) 0.0718(5) 0.0359(19) Uani 1 1 d . . .
H34 H 0.4630 0.2246 0.1283 0.043 Uiso 1 1 calc R U .
Cl2 Cl 0.38190(14) 0.58850(13) 0.30932(11) 0.0341(5) Uani 1 1 d . . .
Cl1 Cl 0.43131(14) 0.37538(13) 0.29856(11) 0.0318(4) Uani 1 1 d . . .
N4 N 0.2632(4) 0.4140(4) 0.4016(4) 0.0270(14) Uani 1 1 d . . .
N5 N 0.5044(10) 0.0324(8) 0.2376(7) 0.116(4) Uani 1 1 d . . .
N1 N 0.2686(4) 0.4272(4) 0.1282(3) 0.0239(13) Uani 1 1 d . . .
N3 N 0.1251(4) 0.4593(4) 0.2243(3) 0.0269(14) Uani 1 1 d . . .
N2 N 0.1651(4) 0.2829(4) 0.2162(3) 0.0269(13) Uani 1 1 d . . .
N7 N 0.2193(8) 0.1891(6) 0.6866(6) 0.074(3) Uani 1 1 d . . .
Rh2 Rh 0.26413(4) 0.42157(4) 0.26100(3) 0.02317(18) Uani 1 1 d . . .
N6 N 0.5586(13) 0.1072(13) 0.5552(10) 0.208(8) Uani 1 1 d . . .
C58 C 0.7578(12) 0.2010(9) 0.6510(8) 0.107(4) Uani 1 1 d . . .
H58A H 0.7741 0.1644 0.7014 0.161 Uiso 1 1 d R U .
H58B H 0.7617 0.2646 0.6763 0.161 Uiso 1 1 d R U .
H58C H 0.8141 0.2085 0.6131 0.161 Uiso 1 1 d R U .
C57 C 0.6516(15) 0.1531(11) 0.5986(10) 0.111(4) Uani 1 1 d . . .
O1 O 0.5176(13) 0.500(3) 0.5607(18) 0.36(2) Uani 0.5 1 d . . P
H1A H 0.5561 0.5395 0.6095 0.429 Uiso 0.5 1 d R U P
H1B H 0.5452 0.4534 0.5593 0.429 Uiso 0.5 1 d DR U P
O2 O 0.388(4) 0.252(3) 0.492(2) 0.37(3) Uani 0.5 1 d . . P
H2A H 0.3305 0.2163 0.5120 0.447 Uiso 0.5 1 d R U P
H2B H 0.3642 0.2567 0.4350 0.447 Uiso 0.5 1 d R U P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
N4 C53 C54 178.5(8) .
C53 C54 H54A 109.5 .
C53 C54 H54B 109.5 .
H54A C54 H54B 109.5 .
C53 C54 H54C 109.5 .
H54A C54 H54C 109.5 .
H54B C54 H54C 109.5 .
C55 C56 H56A 109.5 .
C55 C56 H56B 109.5 .
H56A C56 H56B 109.5 .
C55 C56 H56C 109.5 .
H56A C56 H56C 109.5 .
H56B C56 H56C 109.5 .
N5 C55 C56 179.7(11) .
N7 C59 C60 179.2(13) .
C59 C60 H60A 109.5 .
C59 C60 H60B 109.5 .
H60A C60 H60B 109.5 .
C59 C60 H60C 109.5 .
H60A C60 H60C 109.5 .
H60B C60 H60C 109.5 .
N1 C8 C9 120.8(6) .
N1 C8 C7 106.6(6) .
C9 C8 C7 131.9(6) .
C6 C7 C2 121.5(6) .
C6 C7 C8 132.6(6) .
C2 C7 C8 105.9(5) .
C5 C6 C7 117.5(6) .
C5 C6 H6 121.3 .
C7 C6 H6 121.3 .
C6 C5 C4 121.5(6) .
C6 C5 H5 119.2 .
C4 C5 H5 119.2 .
C3 C4 C5 121.6(7) .
C3 C4 H4 119.2 .
C5 C4 H4 119.2 .
C4 C3 C2 118.0(6) .
C4 C3 H3 121.0 .
C2 C3 H3 121.0 .
C3 C2 C7 119.9(6) .
C3 C2 C1 132.4(6) .
C7 C2 C1 107.7(6) .
N1 C1 C28 120.5(6) .
N1 C1 C2 106.7(5) .
C28 C1 C2 131.8(6) .
C27 C28 C1 121.8(6) .
C27 C28 C47 119.1(5) .
C1 C28 C47 118.9(6) .
N3 C27 C28 124.0(6) .
N3 C27 C26 107.2(6) .
C28 C27 C26 128.5(6) .
C21 C26 C25 121.9(6) .
C21 C26 C27 106.5(6) .
C25 C26 C27 131.5(6) .
C24 C25 C26 118.4(7) .
C24 C25 H25 120.8 .
C26 C25 H25 120.8 .
C25 C24 C23 120.5(7) .
C25 C24 H24 119.7 .
C23 C24 H24 119.7 .
C24 C23 C22 121.7(6) .
C24 C23 H23 119.1 .
C22 C23 H23 119.1 .
C23 C22 C21 117.7(6) .
C23 C22 H22 121.1 .
C21 C22 H22 121.1 .
C26 C21 C22 119.3(6) .
C26 C21 C20 107.9(6) .
C22 C21 C20 132.7(6) .
N3 C20 C19 125.1(6) .
N3 C20 C21 106.4(6) .
C19 C20 C21 128.3(6) .
C20 C19 C18 132.7(6) .
C20 C19 C41 114.0(6) .
C18 C19 C41 113.0(6) .
C17 C18 C19 130.5(6) .
C17 C18 C35 113.3(6) .
C19 C18 C35 116.1(6) .
N2 C17 C18 125.7(6) .
N2 C17 C16 107.0(5) .
C18 C17 C16 127.1(6) .
C15 C16 C11 119.1(6) .
C15 C16 C17 134.2(6) .
C11 C16 C17 106.7(6) .
C14 C15 C16 119.6(7) .
C14 C15 H15 120.2 .
C16 C15 H15 120.2 .
C15 C14 C13 121.1(7) .
C15 C14 H14 119.4 .
C13 C14 H14 119.4 .
C12 C13 C14 119.9(7) .
C12 C13 H13 120.0 .
C14 C13 H13 120.0 .
C13 C12 C11 119.8(6) .
C13 C12 H12 120.1 .
C11 C12 H12 120.1 .
C12 C11 C16 120.4(7) .
C12 C11 C10 132.6(6) .
C16 C11 C10 106.9(5) .
N2 C10 C9 123.3(6) .
N2 C10 C11 107.1(6) .
C9 C10 C11 129.4(6) .
C8 C9 C10 122.5(6) .
C8 C9 C29 118.7(6) .
C10 C9 C29 118.7(6) .
C52 C47 C48 117.7(7) .
C52 C47 C28 121.1(6) .
C48 C47 C28 121.1(6) .
C49 C48 C47 120.1(7) .
C49 C48 H48 119.9 .
C47 C48 H48 119.9 .
C48 C49 C50 122.2(7) .
C48 C49 H49 118.9 .
C50 C49 H49 118.9 .
C49 C50 C51 119.2(7) .
C49 C50 H50 120.4 .
C51 C50 H50 120.4 .
C50 C51 C52 119.2(7) .
C50 C51 H51 120.4 .
C52 C51 H51 120.4 .
C47 C52 C51 121.6(7) .
C47 C52 H52 119.2 .
C51 C52 H52 119.2 .
C46 C41 C42 118.6(6) .
C46 C41 C19 121.4(5) .
C42 C41 C19 120.0(5) .
C41 C46 C45 120.5(6) .
C41 C46 H46 119.8 .
C45 C46 H46 119.8 .
C44 C45 C46 120.0(6) .
C44 C45 H45 120.0 .
C46 C45 H45 120.0 .
C43 C44 C45 120.0(7) .
C43 C44 H44 120.0 .
C45 C44 H44 120.0 .
C44 C43 C42 120.4(6) .
C44 C43 H43 119.8 .
C42 C43 H43 119.8 .
C43 C42 C41 120.4(6) .
C43 C42 H42 119.8 .
C41 C42 H42 119.8 .
C36 C35 C40 119.2(7) .
C36 C35 C18 118.6(6) .
C40 C35 C18 122.2(6) .
C35 C40 C39 119.7(7) .
C35 C40 H40 120.1 .
C39 C40 H40 120.1 .
C38 C39 C40 120.2(8) .
C38 C39 H39 119.9 .
C40 C39 H39 119.9 .
C37 C38 C39 119.6(8) .
C37 C38 H38 120.2 .
C39 C38 H38 120.2 .
C36 C37 C38 119.8(8) .
C36 C37 H37 120.1 .
C38 C37 H37 120.1 .
C37 C36 C35 121.4(8) .
C37 C36 H36 119.3 .
C35 C36 H36 119.3 .
C30 C29 C34 119.8(6) .
C30 C29 C9 120.9(6) .
C34 C29 C9 119.3(6) .
C29 C30 C31 119.8(7) .
C29 C30 H30 120.1 .
C31 C30 H30 120.1 .
C32 C31 C30 119.9(7) .
C32 C31 H31 120.0 .
C30 C31 H31 120.0 .
C33 C32 C31 120.5(7) .
C33 C32 H32 119.8 .
C31 C32 H32 119.8 .
C32 C33 C34 119.3(7) .
C32 C33 H33 120.3 .
C34 C33 H33 120.3 .
C33 C34 C29 120.6(7) .
C33 C34 H34 119.7 .
C29 C34 H34 119.7 .
C53 N4 Rh2 162.3(6) .
C8 N1 C1 111.8(5) .
C8 N1 Rh2 124.1(4) .
C1 N1 Rh2 123.6(4) .
C27 N3 C20 111.4(5) .
C27 N3 Rh2 119.8(4) .
C20 N3 Rh2 125.3(4) .
C17 N2 C10 112.1(6) .
C17 N2 Rh2 124.1(4) .
C10 N2 Rh2 119.6(4) .
N1 Rh2 N3 83.5(2) .
N1 Rh2 N2 83.2(2) .
N3 Rh2 N2 88.6(2) .
N1 Rh2 N4 178.4(2) .
N3 Rh2 N4 98.1(2) .
N2 Rh2 N4 96.6(2) .
N1 Rh2 Cl1 94.22(15) .
N3 Rh2 Cl1 177.68(15) .
N2 Rh2 Cl1 90.75(16) .
N4 Rh2 Cl1 84.17(15) .
N1 Rh2 Cl2 94.95(17) .
N3 Rh2 Cl2 90.74(17) .
N2 Rh2 Cl2 178.12(16) .
N4 Rh2 Cl2 85.26(16) .
Cl1 Rh2 Cl2 89.80(7) .
C57 C58 H58A 109.5 .
C57 C58 H58B 109.5 .
H58A C58 H58B 109.5 .
C57 C58 H58C 109.5 .
H58A C58 H58C 109.5 .
H58B C58 H58C 109.5 .
N6 C57 C58 176.6(18) .
O1 O1 H1A 138.7 2_666
O1 O1 H1B 96.3 2_666
H1A O1 H1B 107.7 .
H2A O2 H2B 107.7 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C53 N4 1.083(8) .
C53 C54 1.485(10) .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C56 C55 1.512(14) .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
C55 N5 1.136(12) .
C59 N7 1.079(11) .
C59 C60 1.443(14) .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C60 H60C 0.9600 .
C8 N1 1.361(7) .
C8 C9 1.391(9) .
C8 C7 1.481(9) .
C7 C6 1.394(8) .
C7 C2 1.410(8) .
C6 C5 1.383(9) .
C6 H6 0.9300 .
C5 C4 1.395(9) .
C5 H5 0.9300 .
C4 C3 1.378(8) .
C4 H4 0.9300 .
C3 C2 1.408(9) .
C3 H3 0.9300 .
C2 C1 1.455(8) .
C1 N1 1.367(8) .
C1 C28 1.406(8) .
C28 C27 1.405(8) .
C28 C47 1.501(9) .
C27 N3 1.368(8) .
C27 C26 1.481(8) .
C26 C21 1.391(9) .
C26 C25 1.395(9) .
C25 C24 1.373(9) .
C25 H25 0.9300 .
C24 C23 1.393(10) .
C24 H24 0.9300 .
C23 C22 1.394(9) .
C23 H23 0.9300 .
C22 C21 1.414(8) .
C22 H22 0.9300 .
C21 C20 1.474(9) .
C20 N3 1.377(8) .
C20 C19 1.407(9) .
C19 C18 1.456(9) .
C19 C41 1.500(8) .
C18 C17 1.424(8) .
C18 C35 1.498(9) .
C17 N2 1.365(8) .
C17 C16 1.475(9) .
C16 C15 1.392(9) .
C16 C11 1.435(9) .
C15 C14 1.385(9) .
C15 H15 0.9300 .
C14 C13 1.410(9) .
C14 H14 0.9300 .
C13 C12 1.382(10) .
C13 H13 0.9300 .
C12 C11 1.386(9) .
C12 H12 0.9300 .
C11 C10 1.457(9) .
C10 N2 1.386(7) .
C10 C9 1.404(9) .
C9 C29 1.502(8) .
C47 C52 1.375(9) .
C47 C48 1.409(9) .
C48 C49 1.353(9) .
C48 H48 0.9300 .
C49 C50 1.370(9) .
C49 H49 0.9300 .
C50 C51 1.378(10) .
C50 H50 0.9300 .
C51 C52 1.398(10) .
C51 H51 0.9300 .
C52 H52 0.9300 .
C41 C46 1.384(8) .
C41 C42 1.399(8) .
C46 C45 1.399(9) .
C46 H46 0.9300 .
C45 C44 1.378(10) .
C45 H45 0.9300 .
C44 C43 1.373(9) .
C44 H44 0.9300 .
C43 C42 1.386(9) .
C43 H43 0.9300 .
C42 H42 0.9300 .
C35 C36 1.387(9) .
C35 C40 1.387(9) .
C40 C39 1.401(10) .
C40 H40 0.9300 .
C39 C38 1.396(11) .
C39 H39 0.9300 .
C38 C37 1.383(11) .
C38 H38 0.9300 .
C37 C36 1.381(10) .
C37 H37 0.9300 .
C36 H36 0.9300 .
C29 C30 1.383(8) .
C29 C34 1.387(9) .
C30 C31 1.391(9) .
C30 H30 0.9300 .
C31 C32 1.385(10) .
C31 H31 0.9300 .
C32 C33 1.384(10) .
C32 H32 0.9300 .
C33 C34 1.386(9) .
C33 H33 0.9300 .
C34 H34 0.9300 .
Cl2 Rh2 2.373(2) .
Cl1 Rh2 2.3728(17) .
N4 Rh2 2.071(6) .
N1 Rh2 1.962(5) .
N3 Rh2 1.975(5) .
N2 Rh2 1.985(5) .
N6 C57 1.169(16) .
C58 C57 1.336(16) .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
O1 O1 1.75(5) 2_666
O1 H1A 0.8501 .
O1 H1B 0.8499 .
O2 H2A 0.8500 .
O2 H2B 0.8500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
N1 C8 C7 C6 172.0(6)
C9 C8 C7 C6 -18.3(12)
N1 C8 C7 C2 -8.5(7)
C9 C8 C7 C2 161.2(7)
C2 C7 C6 C5 3.4(9)
C8 C7 C6 C5 -177.1(6)
C7 C6 C5 C4 -3.2(10)
C6 C5 C4 C3 0.7(10)
C5 C4 C3 C2 1.6(10)
C4 C3 C2 C7 -1.3(9)
C4 C3 C2 C1 174.8(6)
C6 C7 C2 C3 -1.2(9)
C8 C7 C2 C3 179.2(6)
C6 C7 C2 C1 -178.2(6)
C8 C7 C2 C1 2.2(7)
C3 C2 C1 N1 -171.7(7)
C7 C2 C1 N1 4.8(7)
C3 C2 C1 C28 19.9(12)
C7 C2 C1 C28 -163.6(7)
N1 C1 C28 C27 -10.3(9)
C2 C1 C28 C27 156.9(7)
N1 C1 C28 C47 174.8(6)
C2 C1 C28 C47 -18.0(10)
C1 C28 C27 N3 8.6(10)
C47 C28 C27 N3 -176.5(6)
C1 C28 C27 C26 -165.2(6)
C47 C28 C27 C26 9.6(10)
N3 C27 C26 C21 -1.9(7)
C28 C27 C26 C21 172.8(6)
N3 C27 C26 C25 -179.7(7)
C28 C27 C26 C25 -5.1(11)
C21 C26 C25 C24 5.3(10)
C27 C26 C25 C24 -177.2(6)
C26 C25 C24 C23 0.1(10)
C25 C24 C23 C22 -4.6(11)
C24 C23 C22 C21 3.7(10)
C25 C26 C21 C22 -6.1(10)
C27 C26 C21 C22 175.8(5)
C25 C26 C21 C20 175.3(6)
C27 C26 C21 C20 -2.8(7)
C23 C22 C21 C26 1.6(9)
C23 C22 C21 C20 179.7(6)
C26 C21 C20 N3 6.4(7)
C22 C21 C20 N3 -171.9(6)
C26 C21 C20 C19 -169.2(6)
C22 C21 C20 C19 12.5(11)
N3 C20 C19 C18 -10.3(11)
C21 C20 C19 C18 164.6(6)
N3 C20 C19 C41 176.4(5)
C21 C20 C19 C41 -8.7(9)
C20 C19 C18 C17 -5.0(11)
C41 C19 C18 C17 168.3(6)
C20 C19 C18 C35 178.0(6)
C41 C19 C18 C35 -8.7(7)
C19 C18 C17 N2 15.4(10)
C35 C18 C17 N2 -167.5(6)
C19 C18 C17 C16 -157.6(6)
C35 C18 C17 C16 19.4(9)
N2 C17 C16 C15 174.6(7)
C18 C17 C16 C15 -11.3(11)
N2 C17 C16 C11 -4.4(6)
C18 C17 C16 C11 169.7(6)
C11 C16 C15 C14 0.2(9)
C17 C16 C15 C14 -178.7(6)
C16 C15 C14 C13 -0.9(10)
C15 C14 C13 C12 -0.1(11)
C14 C13 C12 C11 1.8(10)
C13 C12 C11 C16 -2.6(10)
C13 C12 C11 C10 176.4(7)
C15 C16 C11 C12 1.6(9)
C17 C16 C11 C12 -179.3(6)
C15 C16 C11 C10 -177.6(5)
C17 C16 C11 C10 1.5(7)
C12 C11 C10 N2 -177.3(7)
C16 C11 C10 N2 1.8(7)
C12 C11 C10 C9 8.3(12)
C16 C11 C10 C9 -172.7(6)
N1 C8 C9 C10 9.5(9)
C7 C8 C9 C10 -159.1(7)
N1 C8 C9 C29 -175.2(5)
C7 C8 C9 C29 16.3(10)
N2 C10 C9 C8 -7.3(10)
C11 C10 C9 C8 166.3(6)
N2 C10 C9 C29 177.3(5)
C11 C10 C9 C29 -9.0(10)
C27 C28 C47 C52 88.3(8)
C1 C28 C47 C52 -96.6(7)
C27 C28 C47 C48 -88.1(8)
C1 C28 C47 C48 86.9(8)
C52 C47 C48 C49 -1.5(10)
C28 C47 C48 C49 175.0(6)
C47 C48 C49 C50 1.8(11)
C48 C49 C50 C51 -1.0(11)
C49 C50 C51 C52 0.1(10)
C48 C47 C52 C51 0.6(10)
C28 C47 C52 C51 -175.9(6)
C50 C51 C52 C47 0.1(11)
C20 C19 C41 C46 -96.7(8)
C18 C19 C41 C46 88.7(8)
C20 C19 C41 C42 83.1(8)
C18 C19 C41 C42 -91.5(7)
C42 C41 C46 C45 -2.1(10)
C19 C41 C46 C45 177.7(7)
C41 C46 C45 C44 2.7(11)
C46 C45 C44 C43 -1.5(12)
C45 C44 C43 C42 -0.2(11)
C44 C43 C42 C41 0.8(11)
C46 C41 C42 C43 0.4(10)
C19 C41 C42 C43 -179.5(7)
C17 C18 C35 C36 78.7(7)
C19 C18 C35 C36 -103.8(7)
C17 C18 C35 C40 -102.1(7)
C19 C18 C35 C40 75.5(8)
C36 C35 C40 C39 -0.2(10)
C18 C35 C40 C39 -179.5(6)
C35 C40 C39 C38 -0.5(11)
C40 C39 C38 C37 0.3(12)
C39 C38 C37 C36 0.6(12)
C38 C37 C36 C35 -1.3(12)
C40 C35 C36 C37 1.2(10)
C18 C35 C36 C37 -179.6(6)
C8 C9 C29 C30 -88.4(8)
C10 C9 C29 C30 87.1(8)
C8 C9 C29 C34 90.5(8)
C10 C9 C29 C34 -93.9(8)
C34 C29 C30 C31 0.7(11)
C9 C29 C30 C31 179.6(7)
C29 C30 C31 C32 -1.2(11)
C30 C31 C32 C33 0.8(12)
C31 C32 C33 C34 0.1(12)
C32 C33 C34 C29 -0.7(12)
C30 C29 C34 C33 0.3(11)
C9 C29 C34 C33 -178.7(7)
C9 C8 N1 C1 -159.0(6)
C7 C8 N1 C1 12.2(7)
C9 C8 N1 Rh2 29.6(8)
C7 C8 N1 Rh2 -159.3(4)
C28 C1 N1 C8 159.2(6)
C2 C1 N1 C8 -10.8(7)
C28 C1 N1 Rh2 -29.2(8)
C2 C1 N1 Rh2 160.7(4)
C28 C27 N3 C20 -168.8(6)
C26 C27 N3 C20 6.2(7)
C28 C27 N3 Rh2 31.2(8)
C26 C27 N3 Rh2 -153.9(4)
C19 C20 N3 C27 168.0(6)
C21 C20 N3 C27 -7.9(7)
C19 C20 N3 Rh2 -33.3(8)
C21 C20 N3 Rh2 150.9(4)
C18 C17 N2 C10 -168.4(6)
C16 C17 N2 C10 5.8(7)
C18 C17 N2 Rh2 34.6(8)
C16 C17 N2 Rh2 -151.2(4)
C9 C10 N2 C17 170.1(6)
C11 C10 N2 C17 -4.8(7)
C9 C10 N2 Rh2 -31.9(8)
C11 C10 N2 Rh2 153.3(4)
